Towards out-of-distribution generalizable predictions of chemical
kinetics properties

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Towards out-of-distribution generalizable predictions of chemical kinetics properties

4 October 2023

Bo Han

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Papers citing "Towards out-of-distribution generalizable predictions of chemical kinetics properties"

16 / 16 papers shown

Title
From Theory to Practice: Advancing Multi-Robot Path Planning Algorithms and Applications Teng Guo 64 0 0 11 Jun 2025
GOOD: A Graph Out-of-Distribution Benchmark Shurui Gui Xiner Li Limei Wang Shuiwang Ji OOD 78 121 0 16 Jun 2022
Discovering Invariant Rationales for Graph Neural Networks Yingmin Wu Xiang Wang An Zhang Xiangnan He Tat-Seng Chua OOD AI4CE 155 231 0 30 Jan 2022
DrugOOD: Out-of-Distribution (OOD) Dataset Curator and Benchmark for AI-aided Drug Discovery -- A Focus on Affinity Prediction Problems with Noise Annotations Yuanfeng Ji Lu Zhang Jiaxiang Wu Bing Wu Long-Kai Huang ... Ping Luo Shuigeng Zhou Junzhou Huang Peilin Zhao Yatao Bian OOD 120 74 0 24 Jan 2022
Towards Out-Of-Distribution Generalization: A Survey Jiashuo Liu Zheyan Shen Yue He Xingxuan Zhang Renzhe Xu Han Yu Peng Cui CML OOD 149 535 0 31 Aug 2021
Shift-Robust GNNs: Overcoming the Limitations of Localized Graph Training Data Qi Zhu Natalia Ponomareva Jiawei Han Bryan Perozzi OOD 69 112 0 02 Aug 2021
Size-Invariant Graph Representations for Graph Classification Extrapolations Beatrice Bevilacqua Yangze Zhou Bruno Ribeiro OOD 98 110 0 08 Mar 2021
WILDS: A Benchmark of in-the-Wild Distribution Shifts Pang Wei Koh Shiori Sagawa Henrik Marklund Sang Michael Xie Marvin Zhang ... A. Kundaje Emma Pierson Sergey Levine Chelsea Finn Percy Liang OOD 183 1,434 0 14 Dec 2020
Mapping the Space of Chemical Reactions Using Attention-Based Neural Networks P. Schwaller Daniel Probst Alain C. Vaucher Vishnu H. Nair D. Kreutter Teodoro Laino J. Reymond 200 232 0 09 Dec 2020
In Search of Lost Domain Generalization Ishaan Gulrajani David Lopez-Paz OOD 79 1,149 0 02 Jul 2020
Open Graph Benchmark: Datasets for Machine Learning on Graphs Weihua Hu Matthias Fey Marinka Zitnik Yuxiao Dong Hongyu Ren Bowen Liu Michele Catasta J. Leskovec 306 2,732 0 02 May 2020
Invariant Risk Minimization Martín Arjovsky Léon Bottou Ishaan Gulrajani David Lopez-Paz OOD 192 2,241 0 05 Jul 2019
How Powerful are Graph Neural Networks? Keyulu Xu Weihua Hu J. Leskovec Stefanie Jegelka GNN 243 7,681 0 01 Oct 2018
Neural Message Passing for Quantum Chemistry Justin Gilmer S. Schoenholz Patrick F. Riley Oriol Vinyals George E. Dahl 593 7,485 0 04 Apr 2017
Deep CORAL: Correlation Alignment for Deep Domain Adaptation Baochen Sun Kate Saenko OOD 105 3,161 0 06 Jul 2016
Domain-Adversarial Training of Neural Networks Yaroslav Ganin E. Ustinova Hana Ajakan Pascal Germain Hugo Larochelle François Laviolette M. Marchand Victor Lempitsky GAN OOD 380 9,497 0 28 May 2015